Molecule card · MolClass #45701
3717047
3717047: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3717047Mitochondrial Fusion · compound_name
- MolClass ID
- 45701
- InChIKey
- AMEGAZZKWMTEOC-UHFFFAOYSA-N
- Canonical SMILES
- Cc3csc4nc(CSc1nc2ccccc2(o1))c(n34)Br
- Standard InChI
- InChI=1S/C14H10BrN3OS2/c1-8-6-20-13-16-10(12(15)18(8)13)7-21-14-17-9-4-2-3-5-11(9)19-14/h2-6H,7H2,1H3
- Stored Murcko scaffold
- n1c(oc2ccccc12)SCc3nc4sccn4c3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 3715635#43449
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.739
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 3717047